Fig. 6: Structures representative of the molecular conformations present in the amorphous form of AZD4625.
From: Atomic-level structure determination of amorphous molecular solids by NMR
a Superposition of 20 molecules of AZD4625 randomly selected from the NMR ensemble. Three-dimensional atomic density maps in NMR-selected and random molecular environments aligned around (b) the OH and (c) the methyl groups. The difference between the 3D maps for the selected and random molecular environments are shown on the right panels, where the atoms aligned are indicated by asterisks in the difference maps. 3D contours are drawn at levels of 0.2, 0.4, 0.6, and 0.8 for the atomic density maps and 0.05, 0.1, 0.15, and 0.2 for the difference maps. The conformation of the molecule displayed along with the atomic density map was chosen such that the various dihedral angles best correspond to the maxima of the distributions for selected local molecular environments in Fig. 3b–e. The three-dimensional contours in the rightmost panel in b and c highlight the overall structural features promoted by the NMR-based selection.
